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MAYBRIDGE-ZINC00080744

 MMsINC code: MMs02128853
Type: Neutral
Formula: C14H9N3O3S2
SMILES:   s1c2ncccc2nc1SCC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H9N3O3S2/c18-12(9-3-1-4-10(7-9)17(19)20)8-21-14-16-11-5-2-6-15-13(11)22-14/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.376 g/mol  logS: -6.08897  SlogP: 3.5745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00227317  Sterimol/B1: 2.37364  Sterimol/B2: 2.37546  Sterimol/B3: 2.55723
  Sterimol/B4: 6.04955  Sterimol/L: 18.8523 
 
 Surface and Volume Properties
  Accessible surface: 531.977  Positive charged surface: 226.003  Negative charged surface: 305.974  Volume: 274.25
  Hydrophobic surface: 318.344  Hydrophilic surface: 213.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.